CID 16073145

Kkkkvlaatlvlv

Structural Information

Molecular Formula
C67H127N17O15
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](C)NC(=O)[C@H](CC(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/C67H127N17O15/c1-35(2)32-48(78-64(95)51(38(7)8)81-60(91)47(27-19-23-31-71)77-59(90)46(26-18-22-30-70)76-58(89)45(25-17-21-29-69)75-57(88)44(72)24-16-20-28-68)61(92)74-41(13)55(86)73-42(14)56(87)84-54(43(15)85)66(97)80-49(33-36(3)4)62(93)82-52(39(9)10)65(96)79-50(34-37(5)6)63(94)83-53(40(11)12)67(98)99/h35-54,85H,16-34,68-72H2,1-15H3,(H,73,86)(H,74,92)(H,75,88)(H,76,89)(H,77,90)(H,78,95)(H,79,96)(H,80,97)(H,81,91)(H,82,93)(H,83,94)(H,84,87)(H,98,99)/t41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
InChIKey
WIKMZZGCSMYBHH-RRMBIVCCSA-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]-4-methylpentanoyl]amino]propanoyl]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

1409.9697 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1410.9770 389.3
[M+Na]+ 1432.9589 370.8
[M-H]- 1408.9624 397.1
[M+NH4]+ 1428.0035 384.3
[M+K]+ 1448.9329 372.5
[M+H-H2O]+ 1392.9670 360.4
[M+HCOO]- 1454.9679 381.0
[M+CH3COO]- 1468.9836 379.8
[M+Na-2H]- 1430.9444 433.2
[M]+ 1409.9692 392.3
[M]- 1409.9702 392.3
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.