CID 515292

Chembl336374

Structural Information

Molecular Formula
C38H67N5O7
SMILES
CC[C@H](C(C)(C)C)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@H](CC(=O)C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)NC2[C@@H](CCC[C@@H]2C)C
InChI
InChI=1S/C38H67N5O7/c1-13-25(35(4,5)6)40-32(47)29(38(33(48)49)19-14-15-20-38)42-30(45)24(21-26(44)36(7,8)9)39-31(46)28(37(10,11)12)43-34(50)41-27-22(2)17-16-18-23(27)3/h22-25,27-29H,13-21H2,1-12H3,(H,39,46)(H,40,47)(H,42,45)(H,48,49)(H2,41,43,50)/t22-,23+,24-,25+,27?,28+,29+/m0/s1
InChIKey
XQZIDAGCVMXJQK-RCKWSNQZSA-N
Compound name
1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]amino]-5,5-dimethyl-4-oxohexanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.504 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.51128 236.6
[M+Na]+ 728.49322 253.7
[M-H]- 704.49672 257.3
[M+NH4]+ 723.53782 252.8
[M+K]+ 744.46716 252.6
[M+H-H2O]+ 688.50126 234.1
[M+HCOO]- 750.50220 228.2
[M+CH3COO]- 764.51785 293.1
[M+Na-2H]- 726.47867 277.8
[M]+ 705.50345 231.3
[M]- 705.50455 231.3
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.