CID 16073122

Kkkkvvlatyvlv

Structural Information

Molecular Formula
C72H129N17O16
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)O
InChI
InChI=1S/C72H129N17O16/c1-38(2)35-52(65(97)78-44(13)60(92)89-59(45(14)90)71(103)84-54(37-46-27-29-47(91)30-28-46)67(99)86-55(40(5)6)68(100)83-53(36-39(3)4)66(98)88-58(43(11)12)72(104)105)82-69(101)56(41(7)8)87-70(102)57(42(9)10)85-64(96)51(26-18-22-34-76)81-63(95)50(25-17-21-33-75)80-62(94)49(24-16-20-32-74)79-61(93)48(77)23-15-19-31-73/h27-30,38-45,48-59,90-91H,15-26,31-37,73-77H2,1-14H3,(H,78,97)(H,79,93)(H,80,94)(H,81,95)(H,82,101)(H,83,100)(H,84,103)(H,85,96)(H,86,99)(H,87,102)(H,88,98)(H,89,92)(H,104,105)/t44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
InChIKey
BLKCVFKQVOHCFV-RVXHXZROSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1487.9803 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1488.9876 400.4
[M+Na]+ 1510.9695 382.1
[M-H]- 1486.9730 408.9
[M+NH4]+ 1506.0141 395.3
[M+K]+ 1526.9435 383.5
[M+H-H2O]+ 1470.9776 369.9
[M+HCOO]- 1532.9785 391.6
[M+CH3COO]- 1546.9942 390.1
[M+Na-2H]- 1508.9550 444.2
[M]+ 1487.9798 400.6
[M]- 1487.9808 400.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.