CID 20057048

Cargutocin

Structural Information

Molecular Formula
C42H65N11O12
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChI
InChI=1S/C42H65N11O12/c1-5-23(4)36-42(65)51-27(15-16-31(43)55)39(62)52-30(19-32(44)56)40(63)50-26(37(60)47-21-35(59)49-28(17-22(2)3)38(61)46-20-33(45)57)9-7-6-8-10-34(58)48-29(41(64)53-36)18-24-11-13-25(54)14-12-24/h11-14,22-23,26-30,36,54H,5-10,15-21H2,1-4H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,61)(H,47,60)(H,48,58)(H,49,59)(H,50,63)(H,51,65)(H,52,62)(H,53,64)/t23-,26-,27-,28-,29-,30-,36-/m0/s1
InChIKey
YHKWDHMRGAMOKU-DACMYBEBSA-N
Compound name
(2S,5S,8S,11S,14S)-11-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

188
Patents

915.48145 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.48873 298.5
[M+Na]+ 938.47067 294.7
[M-H]- 914.47417 291.4
[M+NH4]+ 933.51527 294.7
[M+K]+ 954.44461 280.1
[M+H-H2O]+ 898.47871 264.7
[M+HCOO]- 960.47965 294.6
[M+CH3COO]- 974.49530 296.8
[M+Na-2H]- 936.45612 318.4
[M]+ 915.48090 312.8
[M]- 915.48200 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