CID 122322

Mcp-tva-argipressin

Structural Information

Molecular Formula
C51H74N12O10S2
SMILES
CCOC1=CC=C(C=C1)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5
InChI
InChI=1S/C51H74N12O10S2/c1-4-73-33-19-17-32(18-20-33)26-35-44(67)59-36(25-31-13-7-5-8-14-31)46(69)62-42(30(2)3)48(71)60-37(27-40(52)64)45(68)61-38(29-74-75-51(28-41(65)57-35)21-9-6-10-22-51)49(72)63-24-12-16-39(63)47(70)58-34(43(53)66)15-11-23-56-50(54)55/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,52,64)(H2,53,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,54,55,56)/t34-,35+,36-,37-,38-,39-,42-/m0/s1
InChIKey
DRLYXDZRLDZVIS-XXNQTUAPSA-N
Compound name
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19-benzyl-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

36
Patents

1078.5093 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.5166 305.5
[M+Na]+ 1101.4985 309.6
[M-H]- 1077.5020 300.2
[M+NH4]+ 1096.5431 305.2
[M+K]+ 1117.4725 294.4
[M+H-H2O]+ 1061.5066 273.5
[M+HCOO]- 1123.5075 304.8
[M+CH3COO]- 1137.5232 306.6
[M+Na-2H]- 1099.4840 323.0
[M]+ 1078.5088 333.8
[M]- 1078.5098 333.8
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

patents stripe