CID 497839

Ddivp-aminopentoic acid

Structural Information

Molecular Formula
C29H48N6O11
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C29H48N6O11/c1-6-9-17(29(45)46)31-26(42)19-10-8-11-35(19)28(44)22(14(3)4)33-27(43)23(15(5)7-2)34-25(41)18(13-21(38)39)32-24(40)16(30)12-20(36)37/h14-19,22-23H,6-13,30H2,1-5H3,(H,31,42)(H,32,40)(H,33,43)(H,34,41)(H,36,37)(H,38,39)(H,45,46)/t15-,16-,17-,18-,19-,22-,23-/m0/s1
InChIKey
XOCPGKRKTINZRB-BOPJXXHASA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.33813 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.34541 243.8
[M+Na]+ 679.32735 240.2
[M-H]- 655.33085 247.2
[M+NH4]+ 674.37195 245.3
[M+K]+ 695.30129 238.3
[M+H-H2O]+ 639.33539 222.9
[M+HCOO]- 701.33633 246.4
[M+CH3COO]- 715.35198 282.0
[M+Na-2H]- 677.31280 274.2
[M]+ 656.33758 275.1
[M]- 656.33868 275.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.