CID 53481539

Arginine vasopressin 1-8

Structural Information

Molecular Formula
C44H61N13O12S2
SMILES
C1C[C@@H](N(C1)C(=O)[C@@H]2CSSCC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C44H61N13O12S2/c45-26-21-70-71-22-32(42(67)57-17-5-9-33(57)41(66)52-28(43(68)69)8-4-16-50-44(48)49)56-40(65)31(20-35(47)60)55-37(62)27(14-15-34(46)59)51-38(63)30(18-23-6-2-1-3-7-23)54-39(64)29(53-36(26)61)19-24-10-12-25(58)13-11-24/h1-3,6-7,10-13,26-33,58H,4-5,8-9,14-22,45H2,(H2,46,59)(H2,47,60)(H,51,63)(H,52,66)(H,53,61)(H,54,64)(H,55,62)(H,56,65)(H,68,69)(H4,48,49,50)/t26?,27-,28-,29-,30-,31?,32+,33-/m1/s1
InChIKey
SXYIOPJBWYQZRQ-VMPYSSHJSA-N
Compound name
(2R)-2-[[(2R)-1-[(4R,10R,13R,16R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

115
References

39
Patents

1027.4004 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1028.4077 303.0
[M+Na]+ 1050.3896 305.1
[M-H]- 1026.3931 297.3
[M+NH4]+ 1045.4342 302.0
[M+K]+ 1066.3636 293.5
[M+H-H2O]+ 1010.3977 271.6
[M+HCOO]- 1072.3986 301.5
[M+CH3COO]- 1086.4143 303.3
[M+Na-2H]- 1048.3751 320.4
[M]+ 1027.3999 327.7
[M]- 1027.4009 327.7
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