CID 164886680

Certepetide

Structural Information

Molecular Formula
C37H60N14O14S2
SMILES
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC(=O)O)CCCCN)CC(=O)O)C(=O)N
InChI
InChI=1S/C37H60N14O14S2/c1-18(52)45-24-17-67-66-16-23(30(39)59)50-34(63)22(13-29(57)58)49-36(65)25-8-5-11-51(25)27(54)15-44-32(61)19(6-2-3-9-38)47-33(62)21(12-28(55)56)46-26(53)14-43-31(60)20(48-35(24)64)7-4-10-42-37(40)41/h19-25H,2-17,38H2,1H3,(H2,39,59)(H,43,60)(H,44,61)(H,45,52)(H,46,53)(H,47,62)(H,48,64)(H,49,65)(H,50,63)(H,55,56)(H,57,58)(H4,40,41,42)/t19-,20-,21-,22-,23-,24-,25-/m0/s1
InChIKey
YPHPUVJQSYACEN-HUVRVWIJSA-N
Compound name
2-[(6S,9S,15S,18R,23R,26S,29S)-18-acetamido-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

988.3855 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.39278 277.2
[M+Na]+ 1011.3747 275.6
[M-H]- 987.37822 265.1
[M+NH4]+ 1006.4193 272.6
[M+K]+ 1027.3487 263.4
[M+H-H2O]+ 971.38276 246.2
[M+HCOO]- 1033.3837 272.9
[M+CH3COO]- 1047.3994 275.3
[M+Na-2H]- 1009.3602 285.6
[M]+ 988.38495 284.3
[M]- 988.38605 284.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.