CID 16132098

N-(4-nitrobenzyloxycarbonyl)actinomycin d dihydrate

Structural Information

Molecular Formula
C70H91N13O20
SMILES
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)NC(=O)OCC8=CC=C(C=C8)[N+](=O)[O-])C
InChI
InChI=1S/C70H91N13O20/c1-32(2)48-66(93)81-27-17-19-43(81)64(91)77(13)29-45(84)79(15)55(34(5)6)68(95)101-38(11)50(62(89)72-48)74-60(87)42-26-21-36(9)58-52(42)71-54-47(53(57(86)37(10)59(54)103-58)76-70(97)100-31-40-22-24-41(25-23-40)83(98)99)61(88)75-51-39(12)102-69(96)56(35(7)8)80(16)46(85)30-78(14)65(92)44-20-18-28-82(44)67(94)49(33(3)4)73-63(51)90/h21-26,32-35,38-39,43-44,48-51,55-56H,17-20,27-31H2,1-16H3,(H,72,89)(H,73,90)(H,74,87)(H,75,88)(H,76,97)
InChIKey
MIJZSICTUIOVEQ-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl N-[4,6-dimethyl-3-oxo-1,9-bis[[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]phenoxazin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1433.6504 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1434.6577 371.9
[M+Na]+ 1456.6396 378.2
[M+NH4]+ 1451.6842 378.1
[M+K]+ 1472.6136 378.3
[M-H]- 1432.6431 375.5
[M+Na-2H]- 1454.6251 391.3
[M]+ 1433.6499 378.0
[M]- 1433.6509 378.0
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.