CID 5478883

Pepstatin a

Structural Information

Molecular Formula
C34H63N5O9
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)CC(C)C)O
InChI
InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
InChIKey
FAXGPCHRFPCXOO-LXTPJMTPSA-N
Compound name
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2900
References

54347
Patents

685.4626 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.46988 236.6
[M+Na]+ 708.45182 250.1
[M-H]- 684.45532 256.2
[M+NH4]+ 703.49642 254.9
[M+K]+ 724.42576 253.7
[M+H-H2O]+ 668.45986 238.5
[M+HCOO]- 730.46080 196.0
[M+CH3COO]- 744.47645 292.2
[M+Na-2H]- 706.43727 295.3
[M]+ 685.46205 227.7
[M]- 685.46315 227.7
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