CID 452667

Epvsltl

Structural Information

Molecular Formula
C34H59N7O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N)O
InChI
InChI=1S/C34H59N7O12/c1-16(2)13-21(28(46)40-27(19(7)43)32(50)37-22(34(52)53)14-17(3)4)36-29(47)23(15-42)38-31(49)26(18(5)6)39-30(48)24-9-8-12-41(24)33(51)20(35)10-11-25(44)45/h16-24,26-27,42-43H,8-15,35H2,1-7H3,(H,36,47)(H,37,50)(H,38,49)(H,39,48)(H,40,46)(H,44,45)(H,52,53)/t19-,20+,21+,22+,23+,24+,26+,27+/m1/s1
InChIKey
SGTIUXCZGSVESG-WTLOQJHSSA-N
Compound name
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

757.4222 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.42948 265.2
[M+Na]+ 780.41142 259.7
[M-H]- 756.41492 270.4
[M+NH4]+ 775.45602 266.5
[M+K]+ 796.38536 258.5
[M+H-H2O]+ 740.41946 243.0
[M+HCOO]- 802.42040 267.0
[M+CH3COO]- 816.43605 301.8
[M+Na-2H]- 778.39687 299.1
[M]+ 757.42165 298.9
[M]- 757.42275 298.9
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

No patent data available for this compound.