CID 492524

Ac-asp-thr-glu-asp-val-val-pro-azanval-propyl

Structural Information

Molecular Formula
C41H67N9O16
SMILES
CCCC(=O)N(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C41H67N9O16/c1-9-12-28(53)50(16-10-2)48-38(63)27-13-11-17-49(27)41(66)33(21(5)6)46-39(64)32(20(3)4)45-37(62)26(19-31(58)59)44-35(60)24(14-15-29(54)55)43-40(65)34(22(7)51)47-36(61)25(18-30(56)57)42-23(8)52/h20-22,24-27,32-34,51H,9-19H2,1-8H3,(H,42,52)(H,43,65)(H,44,60)(H,45,62)(H,46,64)(H,47,61)(H,48,63)(H,54,55)(H,56,57)(H,58,59)/t22-,24+,25+,26+,27+,32+,33+,34+/m1/s1
InChIKey
DSBXGLAVDUCRMF-MVURUDMXSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[butanoyl(propyl)amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

941.4706 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.47788 296.2
[M+Na]+ 964.45982 286.0
[M-H]- 940.46332 303.6
[M+NH4]+ 959.50442 296.1
[M+K]+ 980.43376 285.3
[M+H-H2O]+ 924.46786 271.8
[M+HCOO]- 986.46880 295.7
[M+CH3COO]- 1000.4845 297.6
[M+Na-2H]- 962.44527 333.6
[M]+ 941.47005 325.5
[M]- 941.47115 325.5
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.