CID 146684784

[d-asp3]mc-m(o2)r

Structural Information

Molecular Formula
C47H70N10O14S
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCS(=O)(=O)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C47H70N10O14S/c1-26(23-27(2)37(71-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-72(8,69)70)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
InChIKey
OKBMXOMXWWVSNC-QTDAUVDESA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylsulfonylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1030.4794 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.4867 300.3
[M+Na]+ 1053.4686 300.8
[M-H]- 1029.4721 291.7
[M+NH4]+ 1048.5132 296.6
[M+K]+ 1069.4426 276.5
[M+H-H2O]+ 1013.4767 267.6
[M+HCOO]- 1075.4776 296.8
[M+CH3COO]- 1089.4933 299.0
[M+Na-2H]- 1051.4541 310.2
[M]+ 1030.4789 310.8
[M]- 1030.4799 310.8
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

No patent data available for this compound.