CID 168340

Argipressin, gly(oh9)-

Structural Information

Molecular Formula
C46H64N14O13S2
SMILES
C1CC(N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](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)NCC(=O)O
InChI
InChI=1S/C46H64N14O13S2/c47-27-22-74-75-23-33(45(73)60-17-5-9-34(60)44(72)55-28(8-4-16-52-46(50)51)39(67)53-21-37(64)65)59-43(71)32(20-36(49)63)58-40(68)29(14-15-35(48)62)54-41(69)31(18-24-6-2-1-3-7-24)57-42(70)30(56-38(27)66)19-25-10-12-26(61)13-11-25/h1-3,6-7,10-13,27-34,61H,4-5,8-9,14-23,47H2,(H2,48,62)(H2,49,63)(H,53,67)(H,54,69)(H,55,72)(H,56,66)(H,57,70)(H,58,68)(H,59,71)(H,64,65)(H4,50,51,52)/t27-,28-,29-,30-,31-,32-,33-,34?/m0/s1
InChIKey
OTXIQMVJHKNRPQ-HXAPPMQUSA-N
Compound name
2-[[(2S)-2-[[1-[(4R,7S,10S,13S,16S,19R)-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)pentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1084.4219 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.4292 309.7
[M+Na]+ 1107.4111 310.4
[M-H]- 1083.4146 304.8
[M+NH4]+ 1102.4557 308.4
[M+K]+ 1123.3851 300.0
[M+H-H2O]+ 1067.4192 278.0
[M+HCOO]- 1129.4201 307.7
[M+CH3COO]- 1143.4358 309.2
[M+Na-2H]- 1105.3966 329.6
[M]+ 1084.4214 333.5
[M]- 1084.4224 333.5
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.