CID 16073015

Kkkkvvlatlvlv

Structural Information

Molecular Formula
C69H131N17O15
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)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/C69H131N17O15/c1-36(2)33-49(62(93)75-43(15)57(88)86-56(44(16)87)68(99)81-50(34-37(3)4)63(94)83-52(39(7)8)65(96)80-51(35-38(5)6)64(95)85-55(42(13)14)69(100)101)79-66(97)53(40(9)10)84-67(98)54(41(11)12)82-61(92)48(28-20-24-32-73)78-60(91)47(27-19-23-31-72)77-59(90)46(26-18-22-30-71)76-58(89)45(74)25-17-21-29-70/h36-56,87H,17-35,70-74H2,1-16H3,(H,75,93)(H,76,89)(H,77,90)(H,78,91)(H,79,97)(H,80,96)(H,81,99)(H,82,92)(H,83,94)(H,84,98)(H,85,95)(H,86,88)(H,100,101)/t43-,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
InChIKey
ARYVTGINKHXCRJ-MUYPFPMGSA-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]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1438.0011 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1439.0084 397.0
[M+Na]+ 1460.9903 378.3
[M-H]- 1436.9938 405.0
[M+NH4]+ 1456.0349 391.9
[M+K]+ 1476.9643 379.5
[M+H-H2O]+ 1420.9984 367.8
[M+HCOO]- 1482.9993 388.4
[M+CH3COO]- 1497.0150 386.9
[M+Na-2H]- 1458.9758 440.2
[M]+ 1438.0006 399.2
[M]- 1438.0016 399.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.