CID 452184

127231-52-1

Structural Information

Molecular Formula
C35H63N7O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O
InChI
InChI=1S/C35H63N7O11/c1-11-20(8)30(34(51)42-29(19(6)7)35(52)53-10)41-28(47)15-26(45)22(12-17(2)3)38-32(49)24(14-27(36)46)40-31(48)23(13-18(4)5)39-33(50)25(16-43)37-21(9)44/h17-20,22-26,29-30,43,45H,11-16H2,1-10H3,(H2,36,46)(H,37,44)(H,38,49)(H,39,50)(H,40,48)(H,41,47)(H,42,51)/t20-,22-,23-,24-,25-,26-,29-,30-/m0/s1
InChIKey
XWTJFLQWGRKTRQ-JIYBXTARSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

757.45856 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.46584 269.4
[M+Na]+ 780.44778 264.4
[M-H]- 756.45128 276.0
[M+NH4]+ 775.49238 271.5
[M+K]+ 796.42172 259.5
[M+H-H2O]+ 740.45582 248.5
[M+HCOO]- 802.45676 271.9
[M+CH3COO]- 816.47241 307.9
[M+Na-2H]- 778.43323 310.4
[M]+ 757.45801 308.4
[M]- 757.45911 308.4
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.