CID 5495660

(3s,6s)-6-acetamido-3-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-3-(benzylamino)-1-ethyl-2,3-dioxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-5-oxo-nonanedioic acid

Structural Information

Molecular Formula
C40H60N6O12
SMILES
CC[C@@H](C(=O)C(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)C)CC(=O)O
InChI
InChI=1S/C40H60N6O12/c1-9-27(35(53)40(58)41-20-25-13-11-10-12-14-25)43-37(55)29(17-21(2)3)44-38(56)33(22(4)5)46-39(57)34(23(6)7)45-36(54)26(19-32(51)52)18-30(48)28(42-24(8)47)15-16-31(49)50/h10-14,21-23,26-29,33-34H,9,15-20H2,1-8H3,(H,41,58)(H,42,47)(H,43,55)(H,44,56)(H,45,54)(H,46,57)(H,49,50)(H,51,52)/t26-,27-,28-,29-,33-,34-/m0/s1
InChIKey
YPQSODCHXXUERQ-WECAKEIVSA-N
Compound name
(3S,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.42694 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.43422 277.1
[M+Na]+ 839.41616 273.2
[M-H]- 815.41966 285.2
[M+NH4]+ 834.46076 279.7
[M+K]+ 855.39010 265.9
[M+H-H2O]+ 799.42420 254.6
[M+HCOO]- 861.42514 280.1
[M+CH3COO]- 875.44079 314.3
[M+Na-2H]- 837.40161 316.7
[M]+ 816.42639 318.9
[M]- 816.42749 318.9
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.