CID 155802185
Cyanopeptolin 1054 mb1
Structural Information
- Molecular Formula
- C50H71ClN10O13
- SMILES
- CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)OC)CC3=CC=CC=C3)C)CC4=CC(=C(C=C4)O)Cl)C(C)C)C
- InChI
- InChI=1S/C50H71ClN10O13/c1-7-8-10-17-38(63)55-34(26-40(64)65)44(67)59-42-28(4)74-49(72)41(27(2)3)58-45(68)35(25-30-18-20-37(62)31(51)23-30)60(5)48(71)36(24-29-14-11-9-12-15-29)61-39(73-6)21-19-33(47(61)70)57-43(66)32(56-46(42)69)16-13-22-54-50(52)53/h9,11-12,14-15,18,20,23,27-28,32-36,39,41-42,62H,7-8,10,13,16-17,19,21-22,24-26H2,1-6H3,(H,55,63)(H,56,69)(H,57,66)(H,58,68)(H,59,67)(H,64,65)(H4,52,53,54)
- InChIKey
- LWZKHJVQPHBPNS-UHFFFAOYSA-N
- Compound name
- 4-[[2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1055.4963 | 310.4 |
[M+Na]+ | 1077.4782 | 310.4 |
[M-H]- | 1053.4817 | 303.5 |
[M+NH4]+ | 1072.5228 | 308.1 |
[M+K]+ | 1093.4522 | 292.5 |
[M+H-H2O]+ | 1037.4863 | 282.5 |
[M+HCOO]- | 1099.4872 | 308.0 |
[M+CH3COO]- | 1113.5029 | 310.0 |
[M+Na-2H]- | 1075.4637 | 331.1 |
[M]+ | 1054.4885 | 326.9 |
[M]- | 1054.4895 | 326.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.