CID 9874518

Angiotensin (1-5)

Structural Information

Molecular Formula
C30H48N8O9
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C30H48N8O9/c1-5-16(4)24(29(46)47)38-27(44)21(13-17-8-10-18(39)11-9-17)36-28(45)23(15(2)3)37-26(43)20(7-6-12-34-30(32)33)35-25(42)19(31)14-22(40)41/h8-11,15-16,19-21,23-24,39H,5-7,12-14,31H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/t16-,19-,20-,21-,23-,24-/m0/s1
InChIKey
UVPBVMCAVNABKX-GXYVSGTKSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

15
Patents

664.35443 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.36171 254.2
[M+Na]+ 687.34365 251.6
[M-H]- 663.34715 257.9
[M+NH4]+ 682.38825 256.6
[M+K]+ 703.31759 250.0
[M+H-H2O]+ 647.35169 233.3
[M+HCOO]- 709.35263 257.3
[M+CH3COO]- 723.36828 294.6
[M+Na-2H]- 685.32910 293.9
[M]+ 664.35388 292.9
[M]- 664.35498 292.9
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