CID 16083540

Largamide c

Structural Information

Molecular Formula
C47H63N7O13
SMILES
C/C=C\1/C(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)C=C(C)C)C)CCCCC3=CC=C(C=C3)O)CCC(=O)O
InChI
InChI=1S/C47H63N7O13/c1-8-33-42(61)50-34(21-22-38(58)59)43(62)51-35(12-10-9-11-29-13-17-31(55)18-14-29)47(66)67-28(7)40(46(65)48-27(6)41(60)49-33)54-44(63)36(24-30-15-19-32(56)20-16-30)52-45(64)39(26(4)5)53-37(57)23-25(2)3/h8,13-20,23,26-28,34-36,39-40,55-56H,9-12,21-22,24H2,1-7H3,(H,48,65)(H,49,60)(H,50,61)(H,51,62)(H,52,64)(H,53,57)(H,54,63)(H,58,59)/b33-8-/t27-,28+,34+,35-,36-,39-,40-/m0/s1
InChIKey
ROTNPXNPAMNTOL-VCEFGQNISA-N
Compound name
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-3-[4-(4-hydroxyphenyl)butyl]-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(3-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

933.44836 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.45564 308.9
[M+Na]+ 956.43758 308.9
[M-H]- 932.44108 305.0
[M+NH4]+ 951.48218 307.2
[M+K]+ 972.41152 289.7
[M+H-H2O]+ 916.44562 279.8
[M+HCOO]- 978.44656 307.2
[M+CH3COO]- 992.46221 309.4
[M+Na-2H]- 954.42303 327.5
[M]+ 933.44781 327.7
[M]- 933.44891 327.7
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