CID 3037005

114797-06-7

Structural Information

Molecular Formula
C40H51N9O13S
SMILES
CN(C(CC(=O)[C@H](CCSC)N)C(C(=O)N(/C=C/1\CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)C(=O)[C@H](CC4=CC(=CC=C4)O)NC(=O)CN
InChI
InChI=1S/C40H51N9O13S/c1-47(35(56)27(44-33(55)19-41)15-21-5-3-7-23(50)13-21)29(18-30(52)26(42)10-12-63-2)34(43)36(57)49(39(60)45-28(38(58)59)16-22-6-4-8-24(51)14-22)20-25-17-31(53)37(62-25)48-11-9-32(54)46-40(48)61/h3-9,11,13-14,20,26-29,31,34,37,50-51,53H,10,12,15-19,41-43H2,1-2H3,(H,44,55)(H,45,60)(H,58,59)(H,46,54,61)/b25-20+/t26-,27-,28?,29?,31?,34?,37?/m0/s1
InChIKey
MPTMYAPJXMRAGQ-AZRLKSMXSA-N
Compound name
2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

6
Patents

897.3327 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.33998 299.5
[M+Na]+ 920.32192 299.3
[M-H]- 896.32542 304.2
[M+NH4]+ 915.36652 302.5
[M+K]+ 936.29586 296.8
[M+H-H2O]+ 880.32996 277.8
[M+HCOO]- 942.33090 302.1
[M+CH3COO]- 956.34655 304.0
[M+Na-2H]- 918.30737 330.8
[M]+ 897.33215 341.2
[M]- 897.33325 341.2
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