CID 3008527

(4r)-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[[1-(1h-tetrazole-5-carbonyl)cyclopropyl]amino]ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)oxyamino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C39H60N10O14
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C(=O)C3=NNN=N3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NOC(=O)CCC(=O)O
InChI
InChI=1S/C39H60N10O14/c1-5-21(4)31(38(62)42-25(18-22-9-7-6-8-10-22)37(61)44-39(15-16-39)32(57)33-45-48-49-46-33)43-35(59)24(17-20(2)3)41-34(58)23(11-12-27(50)51)40-36(60)26(19-29(54)55)47-63-30(56)14-13-28(52)53/h20-26,31,47H,5-19H2,1-4H3,(H,40,60)(H,41,58)(H,42,62)(H,43,59)(H,44,61)(H,50,51)(H,52,53)(H,54,55)(H,45,46,48,49)/t21-,23-,24+,25+,26+,31+/m1/s1
InChIKey
QUQLHSYQMBZXEI-BTQVMWDZSA-N
Compound name
(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2H-tetrazole-5-carbonyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

892.429 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.43628 260.6
[M+Na]+ 915.41822 256.1
[M-H]- 891.42172 261.3
[M+NH4]+ 910.46282 260.1
[M+K]+ 931.39216 250.1
[M+H-H2O]+ 875.42626 233.7
[M+HCOO]- 937.42720 260.7
[M+CH3COO]- 951.44285 263.5
[M+Na-2H]- 913.40367 286.6
[M]+ 892.42845 285.8
[M]- 892.42955 285.8
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.