CID 5352092

Hemiasterlin

Structural Information

Molecular Formula
C30H46N4O4
SMILES
CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C1=CN(C2=CC=CC=C21)C)NC
InChI
InChI=1S/C30H46N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22/h12-18,23-25,31H,1-11H3,(H,32,35)(H,37,38)/b19-16+/t23-,24-,25-/m1/s1
InChIKey
KQODQNJLJQHFQV-MKWZWQCGSA-N
Compound name
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

5007
Patents

526.3519 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.35918 225.1
[M+Na]+ 549.34112 226.4
[M+NH4]+ 544.38572 225.3
[M+K]+ 565.31506 229.4
[M-H]- 525.34462 222.0
[M+Na-2H]- 547.32657 223.0
[M]+ 526.35135 223.6
[M]- 526.35245 223.6
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