CID 157010093

Citrusin iv

Structural Information

Molecular Formula
C41H55N9O14
SMILES
CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCC(=O)O)C(C)C)CCC(=O)O)CC3=CNC4=CC=CC=C43)CCC(=O)O
InChI
InChI=1S/C41H55N9O14/c1-20(2)34-41(64)50-16-6-9-29(50)40(63)47-26(11-14-32(54)55)37(60)44-21(3)35(58)46-27(12-15-33(56)57)38(61)48-28(17-22-18-42-24-8-5-4-7-23(22)24)36(59)43-19-30(51)45-25(39(62)49-34)10-13-31(52)53/h4-5,7-8,18,20-21,25-29,34,42H,6,9-17,19H2,1-3H3,(H,43,59)(H,44,60)(H,45,51)(H,46,58)(H,47,63)(H,48,61)(H,49,62)(H,52,53)(H,54,55)(H,56,57)
InChIKey
BZZYMYLXSCBOFH-UHFFFAOYSA-N
Compound name
3-[15,21-bis(2-carboxyethyl)-12-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

897.38684 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.39412 269.0
[M+Na]+ 920.37606 269.6
[M-H]- 896.37956 255.5
[M+NH4]+ 915.42066 264.0
[M+K]+ 936.35000 252.6
[M+H-H2O]+ 880.38410 237.8
[M+HCOO]- 942.38504 264.9
[M+CH3COO]- 956.40069 267.9
[M+Na-2H]- 918.36151 258.2
[M]+ 897.38629 269.4
[M]- 897.38739 269.4
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.