CID 507070

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-2-[[(1s)-1-carboxybut-3-enyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C40H64N6O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C40H64N6O14/c1-6-11-27(40(59)60)43-37(56)29(21-24-12-9-8-10-13-24)45-39(58)34(23(5)7-2)46-38(57)28(20-22(3)4)44-36(55)26(15-18-32(50)51)42-35(54)25(14-17-31(48)49)41-30(47)16-19-33(52)53/h6,22-29,34H,1,7-21H2,2-5H3,(H,41,47)(H,42,54)(H,43,56)(H,44,55)(H,45,58)(H,46,57)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t23-,25-,26+,27-,28-,29-,34-/m0/s1
InChIKey
NCKDLILIXGLEAP-IWSRQXJMSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

852.44806 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.45534 274.9
[M+Na]+ 875.43728 267.7
[M-H]- 851.44078 280.5
[M+NH4]+ 870.48188 275.5
[M+K]+ 891.41122 263.9
[M+H-H2O]+ 835.44532 252.0
[M+HCOO]- 897.44626 276.0
[M+CH3COO]- 911.46191 316.2
[M+Na-2H]- 873.42273 313.9
[M]+ 852.44751 305.4
[M]- 852.44861 305.4
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.