CID 396060

Cap1-6d

Structural Information

Molecular Formula
C43H68N10O15
SMILES
CC(C)CC(C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C43H68N10O15/c1-20(2)12-27(49-37(61)26(44)15-24-8-10-25(55)11-9-24)40(64)53-32(19-54)38(62)46-18-34(57)47-23(7)36(60)48-30(17-35(58)59)42(66)50-28(13-21(3)4)39(63)51-29(16-33(45)56)41(65)52-31(43(67)68)14-22(5)6/h8-11,20-23,26-32,54-55H,12-19,44H2,1-7H3,(H2,45,56)(H,46,62)(H,47,57)(H,48,60)(H,49,61)(H,50,66)(H,51,63)(H,52,65)(H,53,64)(H,58,59)(H,67,68)
InChIKey
SNKUSVNHTCUELQ-UHFFFAOYSA-N
Compound name
2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

516
Patents

964.4866 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.49388 303.0
[M+Na]+ 987.47582 312.1
[M+NH4]+ 982.52042 313.7
[M+K]+ 1003.4498 300.4
[M-H]- 963.47932 308.3
[M+Na-2H]- 985.46127 333.1
[M]+ 964.48605 312.8
[M]- 964.48715 312.8
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

patents stripe