CID 171990375

Cyanopeptolin cp971

Structural Information

Molecular Formula
C49H61N7O14
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=C(C=C3)OC)C)CC4=CC=CC=C4)O)CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C49H61N7O14/c1-26(2)41-49(68)70-27(3)42(54-44(63)36(25-40(60)61)50-28(4)57)46(65)52-35(22-30-12-16-32(58)17-13-30)43(62)51-34-20-21-39(59)56(47(34)66)38(24-29-10-8-7-9-11-29)48(67)55(5)37(45(64)53-41)23-31-14-18-33(69-6)19-15-31/h7-19,26-27,34-39,41-42,58-59H,20-25H2,1-6H3,(H,50,57)(H,51,62)(H,52,65)(H,53,64)(H,54,63)(H,60,61)
InChIKey
NWKVSAUALQZGIB-UHFFFAOYSA-N
Compound name
3-acetamido-4-[[2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

971.4277 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.43498 304.0
[M+Na]+ 994.41692 306.6
[M-H]- 970.42042 297.5
[M+NH4]+ 989.46152 302.4
[M+K]+ 1010.3909 284.8
[M+H-H2O]+ 954.42496 275.8
[M+HCOO]- 1016.4259 302.6
[M+CH3COO]- 1030.4416 304.9
[M+Na-2H]- 992.40237 317.0
[M]+ 971.42715 321.2
[M]- 971.42825 321.2
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.