CID 467757

Vtntatim

Structural Information

Molecular Formula
C35H63N9O13S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C35H63N9O13S/c1-10-15(4)24(31(52)39-20(35(56)57)11-12-58-9)41-34(55)27(19(8)47)42-28(49)16(5)38-32(53)25(17(6)45)43-29(50)21(13-22(36)48)40-33(54)26(18(7)46)44-30(51)23(37)14(2)3/h14-21,23-27,45-47H,10-13,37H2,1-9H3,(H2,36,48)(H,38,53)(H,39,52)(H,40,54)(H,41,55)(H,42,49)(H,43,50)(H,44,51)(H,56,57)/t15-,16-,17+,18+,19+,20-,21-,23-,24-,25-,26-,27-/m0/s1
InChIKey
BNLXZBMLRMVEJN-MQXHVDEFSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

849.4266 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.43388 286.0
[M+Na]+ 872.41582 278.9
[M-H]- 848.41932 294.0
[M+NH4]+ 867.46042 287.7
[M+K]+ 888.38976 277.0
[M+H-H2O]+ 832.42386 264.4
[M+HCOO]- 894.42480 287.5
[M+CH3COO]- 908.44045 289.5
[M+Na-2H]- 870.40127 329.8
[M]+ 849.42605 325.4
[M]- 849.42715 325.4
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.