CID 16072985

Kkkkvvaatkvlv

Structural Information

Molecular Formula
C66H126N18O15
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)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](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/C66H126N18O15/c1-35(2)34-48(61(93)83-52(39(9)10)66(98)99)79-63(95)50(37(5)6)80-60(92)47(28-18-23-33-71)78-65(97)53(42(13)85)84-55(87)41(12)73-54(86)40(11)74-62(94)49(36(3)4)82-64(96)51(38(7)8)81-59(91)46(27-17-22-32-70)77-58(90)45(26-16-21-31-69)76-57(89)44(25-15-20-30-68)75-56(88)43(72)24-14-19-29-67/h35-53,85H,14-34,67-72H2,1-13H3,(H,73,86)(H,74,94)(H,75,88)(H,76,89)(H,77,90)(H,78,97)(H,79,95)(H,80,92)(H,81,91)(H,82,96)(H,83,93)(H,84,87)(H,98,99)/t40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
InChIKey
HYEAGFICFSEXNY-VPSWPOHLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-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]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1410.965 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1411.9723 380.2
[M+Na]+ 1433.9542 361.3
[M-H]- 1409.9577 387.1
[M+NH4]+ 1428.9988 374.8
[M+K]+ 1449.9282 364.3
[M+H-H2O]+ 1393.9623 351.6
[M+HCOO]- 1455.9632 371.5
[M+CH3COO]- 1469.9789 370.5
[M+Na-2H]- 1431.9397 424.4
[M]+ 1410.9645 379.3
[M]- 1410.9655 379.3
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.