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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1054.489 Da
Monoisotopic Mass

2.9
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.