CID 5495661

(3s,6s)-6-acetamido-3-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-ethyl-3-[(2-methoxyphenyl)methylamino]-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
C41H62N6O13
SMILES
CC[C@@H](C(=O)C(=O)NCC1=CC=CC=C1OC)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/C41H62N6O13/c1-10-27(36(54)41(59)42-20-25-13-11-12-14-31(25)60-9)44-38(56)29(17-21(2)3)45-39(57)34(22(4)5)47-40(58)35(23(6)7)46-37(55)26(19-33(52)53)18-30(49)28(43-24(8)48)15-16-32(50)51/h11-14,21-23,26-29,34-35H,10,15-20H2,1-9H3,(H,42,59)(H,43,48)(H,44,56)(H,45,57)(H,46,55)(H,47,58)(H,50,51)(H,52,53)/t26-,27-,28-,29-,34-,35-/m0/s1
InChIKey
AUHXTQPXCSIPFJ-KUUDDWBASA-N
Compound name
(3S,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-[(2-methoxyphenyl)methylamino]-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

846.4375 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.44478 282.4
[M+Na]+ 869.42672 278.1
[M-H]- 845.43022 290.7
[M+NH4]+ 864.47132 284.9
[M+K]+ 885.40066 270.6
[M+H-H2O]+ 829.43476 260.1
[M+HCOO]- 891.43570 285.1
[M+CH3COO]- 905.45135 319.8
[M+Na-2H]- 867.41217 322.2
[M]+ 846.43695 322.6
[M]- 846.43805 322.6
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.