CID 3008538

(4r)-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-2-[[(1s)-1-carboxybutyl]amino]-1-(cyclohexylmethyl)-2-oxo-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
C39H64N6O15
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]([C@H](C)CC)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/C39H64N6O15/c1-6-11-25(39(58)59)41-35(54)27(19-23-12-9-8-10-13-23)43-38(57)33(22(5)7-2)44-36(55)26(18-21(3)4)42-34(53)24(14-15-29(46)47)40-37(56)28(20-31(50)51)45-60-32(52)17-16-30(48)49/h21-28,33,45H,6-20H2,1-5H3,(H,40,56)(H,41,54)(H,42,53)(H,43,57)(H,44,55)(H,46,47)(H,48,49)(H,50,51)(H,58,59)/t22-,24-,25+,26+,27+,28+,33+/m1/s1
InChIKey
YQALWUIKBOKTMF-VKKFCMSGSA-N
Compound name
(4R)-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxybutyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

856.443 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.45028 274.9
[M+Na]+ 879.43222 267.4
[M-H]- 855.43572 280.4
[M+NH4]+ 874.47682 275.4
[M+K]+ 895.40616 263.8
[M+H-H2O]+ 839.44026 252.2
[M+HCOO]- 901.44120 275.8
[M+CH3COO]- 915.45685 316.1
[M+Na-2H]- 877.41767 313.8
[M]+ 856.44245 303.8
[M]- 856.44355 303.8
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.