CID 487450

Ac-ile-val-ile-phe-asn-cys-nh2

Structural Information

Molecular Formula
C35H56N8O8S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N)NC(=O)C
InChI
InChI=1S/C35H56N8O8S/c1-8-19(5)28(38-21(7)44)35(51)42-27(18(3)4)33(49)43-29(20(6)9-2)34(50)40-23(15-22-13-11-10-12-14-22)31(47)39-24(16-26(36)45)32(48)41-25(17-52)30(37)46/h10-14,18-20,23-25,27-29,52H,8-9,15-17H2,1-7H3,(H2,36,45)(H2,37,46)(H,38,44)(H,39,47)(H,40,50)(H,41,48)(H,42,51)(H,43,49)/t19-,20-,23-,24-,25-,27-,28-,29-/m0/s1
InChIKey
OGPWEKKIKBWSLQ-ZDRJRXFDSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.39417 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.40145 274.3
[M+Na]+ 771.38339 273.8
[M-H]- 747.38689 281.4
[M+NH4]+ 766.42799 278.5
[M+K]+ 787.35733 268.3
[M+H-H2O]+ 731.39143 253.7
[M+HCOO]- 793.39237 278.7
[M+CH3COO]- 807.40802 309.4
[M+Na-2H]- 769.36884 316.1
[M]+ 748.39362 325.5
[M]- 748.39472 325.5
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.