CID 491623

Schembl13708044

Structural Information

Molecular Formula
C32H49N5O9S
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)S)NC(=O)OCC(C)C
InChI
InChI=1S/C32H49N5O9S/c1-8-12-21(25(39)28(41)33-16-23(38)36-24(30(43)44)20-13-10-9-11-14-20)34-27(40)22(15-18(2)3)35-29(42)26(32(6,7)47)37-31(45)46-17-19(4)5/h9-11,13-14,18-19,21-22,24,26,47H,8,12,15-17H2,1-7H3,(H,33,41)(H,34,40)(H,35,42)(H,36,38)(H,37,45)(H,43,44)/t21?,22-,24-,26+/m0/s1
InChIKey
QXNFHBQDQNQIEK-IDKQUOMSSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(2-methylpropoxycarbonylamino)-3-sulfanylbutanoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

679.3251 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.33238 238.5
[M+Na]+ 702.31432 253.5
[M-H]- 678.31782 255.6
[M+NH4]+ 697.35892 255.6
[M+K]+ 718.28826 250.9
[M+H-H2O]+ 662.32236 240.0
[M+HCOO]- 724.32330 218.0
[M+CH3COO]- 738.33895 285.8
[M+Na-2H]- 700.29977 231.6
[M]+ 679.32455 232.3
[M]- 679.32565 232.3
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

patents stripe