CID 5271044

Acasp-d-gla-tro-glu-cha-cyo

Structural Information

Molecular Formula
C40H51N7O18S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@H](C(=O)O)C(=O)S
InChI
InChI=1S/C40H51N7O18S/c1-17(48)42-26(15-29(52)53)35(57)46-25(14-21(37(59)60)38(61)62)34(56)45-24(13-19-16-41-30-20(19)8-5-9-27(30)49)33(55)43-22(10-11-28(50)51)32(54)44-23(12-18-6-3-2-4-7-18)36(58)47-31(39(63)64)40(65)66/h5,8-9,16,18,21-26,31,41,49H,2-4,6-7,10-15H2,1H3,(H,42,48)(H,43,55)(H,44,54)(H,45,56)(H,46,57)(H,47,58)(H,50,51)(H,52,53)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t22-,23-,24-,25+,26-,31+/m0/s1
InChIKey
AMTYCVDPDNFVNI-POGSUZHYSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-oxo-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

949.30115 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.30843 286.3
[M+Na]+ 972.29037 280.2
[M-H]- 948.29387 293.9
[M+NH4]+ 967.33497 287.8
[M+K]+ 988.26431 279.4
[M+H-H2O]+ 932.29841 262.4
[M+HCOO]- 994.29935 287.7
[M+CH3COO]- 1008.3150 289.8
[M+Na-2H]- 970.27582 319.5
[M]+ 949.30060 319.8
[M]- 949.30170 319.8
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

No patent data available for this compound.