CID 5481345

Acetylpepstatin

Structural Information

Molecular Formula
C31H57N5O9
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)O
InChI
InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1
InChIKey
WKYBEGDEGRCZNF-LBTYKNIQSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

418
References

167
Patents

643.41565 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.42293 230.8
[M+Na]+ 666.40487 244.4
[M-H]- 642.40837 250.4
[M+NH4]+ 661.44947 247.8
[M+K]+ 682.37881 246.2
[M+H-H2O]+ 626.41291 232.4
[M+HCOO]- 688.41385 193.3
[M+CH3COO]- 702.42950 284.2
[M+Na-2H]- 664.39032 285.8
[M]+ 643.41510 221.0
[M]- 643.41620 221.0
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