CID 501767

H-inc-asn-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C39H60N8O8
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)[C@@H]3CC4=CC=CC=C4N3)O
InChI
InChI=1S/C39H60N8O8/c1-5-22(4)32(38(54)45-31(21(2)3)34(41)50)46-37(53)29-16-11-17-47(29)39(55)33(49)26(18-23-12-7-6-8-13-23)43-36(52)28(20-30(40)48)44-35(51)27-19-24-14-9-10-15-25(24)42-27/h9-10,14-15,21-23,26-29,31-33,42,49H,5-8,11-13,16-20H2,1-4H3,(H2,40,48)(H2,41,50)(H,43,52)(H,44,51)(H,45,54)(H,46,53)/t22-,26+,27+,28+,29+,31+,32+,33+/m1/s1
InChIKey
CRMXAWSNBCMKPC-GHHLMQQQSA-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-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.4534 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.46068 268.9
[M+Na]+ 791.44262 267.0
[M-H]- 767.44612 271.4
[M+NH4]+ 786.48722 270.9
[M+K]+ 807.41656 269.4
[M+H-H2O]+ 751.45066 244.8
[M+HCOO]- 813.45160 271.3
[M+CH3COO]- 827.46725 274.0
[M+Na-2H]- 789.42807 295.6
[M]+ 768.45285 305.6
[M]- 768.45395 305.6
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.