CID 501766

Thiophene-co-asn-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C35H55N7O8S
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC=CS3)O
InChI
InChI=1S/C35H55N7O8S/c1-5-20(4)28(34(49)40-27(19(2)3)30(37)45)41-32(47)24-13-9-15-42(24)35(50)29(44)22(17-21-11-7-6-8-12-21)38-31(46)23(18-26(36)43)39-33(48)25-14-10-16-51-25/h10,14,16,19-24,27-29,44H,5-9,11-13,15,17-18H2,1-4H3,(H2,36,43)(H2,37,45)(H,38,46)(H,39,48)(H,40,49)(H,41,47)/t20-,22+,23+,24+,27+,28+,29+/m1/s1
InChIKey
SIEZPMKUQONEEQ-FKRGXANMSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-3-hydroxy-4-oxobutan-2-yl]-2-(thiophene-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.3833 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.39058 264.5
[M+Na]+ 756.37252 265.1
[M-H]- 732.37602 269.7
[M+NH4]+ 751.41712 268.3
[M+K]+ 772.34646 266.6
[M+H-H2O]+ 716.38056 242.4
[M+HCOO]- 778.38150 268.7
[M+CH3COO]- 792.39715 296.2
[M+Na-2H]- 754.35797 293.9
[M]+ 733.38275 307.1
[M]- 733.38385 307.1
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.