CID 492355

Ac-ddivp-2-aminopentanol

Structural Information

Molecular Formula
C31H52N6O11
SMILES
CCC[C@@H](CO)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)NC(=O)C
InChI
InChI=1S/C31H52N6O11/c1-7-10-19(15-38)33-29(46)22-11-9-12-37(22)31(48)25(16(3)4)35-30(47)26(17(5)8-2)36-28(45)21(14-24(42)43)34-27(44)20(13-23(40)41)32-18(6)39/h16-17,19-22,25-26,38H,7-15H2,1-6H3,(H,32,39)(H,33,46)(H,34,44)(H,35,47)(H,36,45)(H,40,41)(H,42,43)/t17-,19-,20-,21+,22-,25-,26-/m0/s1
InChIKey
XZQHGMLNLUABFJ-MRPWDGRQSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.3694 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.37668 249.2
[M+Na]+ 707.35862 245.7
[M-H]- 683.36212 252.7
[M+NH4]+ 702.40322 250.7
[M+K]+ 723.33256 243.1
[M+H-H2O]+ 667.36666 228.2
[M+HCOO]- 729.36760 251.7
[M+CH3COO]- 743.38325 286.6
[M+Na-2H]- 705.34407 279.7
[M]+ 684.36885 280.5
[M]- 684.36995 280.5
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.